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22 24 1 1 16 12 25 19 26 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 3.284 3.7239 -6.9887 -5.4324 1.3632 2.9052 0.5909 3.6402 1.2638 2.7358 0.7022 3.7868 -0.9338 4.3166 -1.6846 4.6501 -0.7849 1.1853 5.2812 0.7077 4.7622 -3.0321 -1.6151 -2.0996 5.7728 3.8497 -3.7042 -3.0068 -3.6334 -5.106 -4.955 -5.6946 -5.8502 2.8708 1.1656 0.7551 2.7829 3.1412 1.1902 0.8378 3.1994 4.4887 3.5713 4.8875 -1.1574 -0.8604 1.3871 1.8135 0.1616 6.1504 5.688 1.7264 0.4022 0.0906 5.4683 4.3367 5.336 -1.1532 -2.45 -1.2877 -2.912 5.3838 6.4809 6.3401 -3.4339 -3.2058 2.759 -6.9377 -5.6663 -5.5284 -7.2648 -3.2831 -2.222 -1.1361 -2.8217 0.1935 0.4578 1.5676 1.5057 2.326 2.6583 -0.5763 -0.8095 1.2951 0.8422 0.3366 -1.3673 -0.8742 -0.6943 -0.2818 2.5066 2.1878 -0.1831 1.8479 1.0914 -2.2456 -2.3111 0.6113 1.5921 -1.3108 0.3294 -1.7396 -0.7992 1.3066 0.9248 1.7621 3.2839 3.508 3.0693 -1.5448 -0.0375 -1.6037 -0.5174 0.4792 1.5982 -1.3469 -1.6485 -1.7422 -0.3861 -0.6761 0.1489 -0.7065 2.8517 2.0392 3.4035 1.4709 2.7487 2.8957 2.5214 2.1072 1.1594 0.5785 -3.0187 -1.6418 -2.7535 2.2109 -1.9451 -3.9101 1.2018 2.3367 1.2081 -0.6533 0.2032 2.1721 0.8268 -0.7228 -0.5016 -0.8049 -0.3364 0.1096 0.8485 0.6201 -1.6866 -1.0523 -0.1211 1.3339 -1.0897 0.1018 -1.4674 0.7602 0.9753 -1.5739 -0.732 -0.4844 0.9012 -2.3803 -0.489 0.9599 0.5582 1.1591 -0.9107 0.928 -0.3963 0.4867 1.805 -1.8017 1.7835 1.0212 -0.0731 1.555 -1.8387 -2.6301 -1.5188 -1.8487 2.0449 1.891 -2.3866 -0.6918 0.5368 1.5915 1.1477 0.4629 1.9027 -1.7635 -2.5069 -1.4393 -1.1597 -1.5725 -0.1224 1.6131 -2.1623 -3.1072 -2.9107 -1.1621 -1.0686 0.3005 1.9425 -1.6787 0.7448 1.7732 1.4776 2.847 1.6201 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001DF6400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 148.0945 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.878 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 17703799067616584525 10928967 22 18187359874839860714 117089 54 17980486659549057142 11763715 3 17896334540335791940 12107183 9 18198915703951762993 12236239 1 18413113865913141985 12422481 6 17632579310076449069 12553582 1 18268419136926158982 12596602 18 18060137652179565858 12633257 1 18272377438715026753 12788726 201 17632029592833273785 13103583 49 18271250426200761921 131258 38 18199739409474219014 13140716 1 17552902332771726632 13224815 77 18335976485468778268 13533116 47 18410857697832574993 13583140 156 18263626412373316500 13782708 43 17676764297114110722 14341114 176 18343303669199370641 14341114 328 18272377494417823721 14849402 71 18269831081840168600 14955137 171 17774726364038820760 15001296 14 18334572490260796283 15064986 96 16628842760431795126 15250474 111 18270675484672705215 15799311 1 18263095425424229555 16992610 120 18052258690708815400 17349148 13 17458068157331394313 17492 89 18265892450431284018 17857418 61 18409164411614160907 1813 80 17967817149684609900 19315092 285 17677875873980008296 19377110 9 18341609343298047968 1979834 28 16988852661252563476 19841028 212 18335694001428798763 20028762 73 18344145894985882967 21267235 1 18343025467742100686 21421861 104 18411978049306283288 21792934 111 18059867147688539201 21859007 373 18119533125106745389 23522609 53 18122377706904429925 23559900 14 17168440349419856220 25269216 80 15936419909818082967 2838139 119 10087657987233981583 3117164 225 18272090440226082145 345986 75 18268983194669881072 34797466 226 15285648723848255855 3633792 109 18336532864734166783 3680242 22 18201167576431407697 3737641 26 18119246164807821250 3886686 26 17480875125205093723 392239 28 18130797788972647787 4073 2 18191874633108010849 460360 51 18338226055862400796 463206 1 18114184171991944043 474113 269 18060126657986616871 5104073 3 17988927777427613521 513202 73 17968096366120283165 6086070 43 17988626511774969445 6669772 16 12975327438256142982 7970288 3 18122906435038380494 86090 222 17530688718508122547 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 655.65 14.29 3.05 1.7 10.37 0.63 -0.21 7.03 4.8 -2.12 0.27 0.26 -0.17 -1.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1426.815 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 353.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.65 13 -0.28 15 0.28 16 0.06 2 -0.57 22 -0.14 23 -0.15 26 0.66 28 -0.15 29 -0.14 3 -0.53 30 -0.14 31 0.54 32 0.09 33 0.14 4 -0.57 58 0.15 65 0.15 66 0.15 67 0.5 7 0.14 71 0.45 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 3 1 2 26 anion 6 13 15 22 23 27 28 rings 6 22 27 29 30 31 32 rings 6 5 6 7 8 9 10 rings 6 5 7 11 13 15 17 rings 6 6 8 12 14 16 19 rings 33 6 6 0 0 0 0 0 1 8